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	hartrees
Energy at 0K	-304.095610
Energy at 298.15K	-304.102388
HF Energy	-304.095610
Nuclear repulsion energy	197.288164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	2989	0.87
2	A	3054	2906	0.60
3	A	1555	1479	0.00
4	A	1446	1376	16.15
5	A	1243	1183	4.27
6	A	1165	1109	0.09
7	A	1087	1035	29.34
8	A	1007	958	58.03
9	A	909	864	19.62
10	A	770	733	0.48
11	A	385	366	6.24
12	B	3141	2989	53.61
13	B	3050	2902	146.24
14	B	1542	1467	5.36
15	B	1383	1315	5.62
16	B	1236	1176	5.50
17	B	1157	1101	13.00
18	B	1142	1086	191.69
19	B	986	938	3.75
20	B	730	695	2.40
21	B	166	158	16.49

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
C2	0.000	1.115	0.319
C3	0.000	-1.115	0.319
O4	-0.370	-0.618	-0.943
O5	0.370	0.618	-0.943
H6	-0.998	1.569	0.292
H7	0.998	-1.569	0.292
H8	0.765	1.839	0.612
H9	-0.765	-1.839	0.612

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4092	1.4092	2.2431	2.2431	2.0616	2.0616	2.0714	2.0714
C2	1.4092		2.2296	2.1758	1.4058	1.0974	2.8641	1.0930	3.0651
C3	1.4092	2.2296		1.4058	2.1758	2.8641	1.0974	3.0651	1.0930
O4	2.2431	2.1758	1.4058		1.4411	2.5901	2.0742	3.1214	2.0157
O5	2.2431	1.4058	2.1758	1.4411		2.0742	2.5901	2.0157	3.1214
H6	2.0616	1.0974	2.8641	2.5901	2.0742		3.7203	1.8118	3.4314
H7	2.0616	2.8641	1.0974	2.0742	2.5901	3.7203		3.4314	1.8118
H8	2.0714	1.0930	3.0651	3.1214	2.0157	1.8118	3.4314		3.9832
H9	2.0714	3.0651	1.0930	2.0157	3.1214	3.4314	1.8118	3.9832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.019	O1	C2	H6	110.047
O1	C2	H8	111.129	O1	C3	O5	74.019
O1	C3	H7	110.047	O1	C3	H9	111.129
C2	O1	C3	104.577	C2	O4	O5	39.563
C3	O5	O4	39.563	O4	C2	H6	99.278
O4	C2	H8	143.320	O5	C3	H7	99.278
O5	C3	H9	143.320	H6	C2	H8	111.618
H7	C3	H9	111.618

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: mPW1PW91/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.516
2	C	0.260
3	C	0.260
4	O	-0.290
5	O	-0.290
6	H	0.136
7	H	0.136
8	H	0.151
9	H	0.151

<r²>	83.145
(<r²>)^1/2	9.118

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)